5-bromo-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 53857
• Molecular Formular: C9H5BrOS
• Molecular Mass: 241.1044
• Monoisotopic Mass: 239.92444778
• SMILES: c1(cc2c(s1)ccc(c2)Br)C=O
• Canonical SMILES: O=Cc1cc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C9H5BrOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H
• InChIKey: JCWGQAINAKCVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-benzothiophene-2-carbaldehyde
• Synonyms: 5-Bromo-1-benzothiophene-2-carboxaldehyde; 5-Bromobenzo[b]thiophene-2-carboxaldehyde; 5-Bromobenzo[b]thiophene-2-carbaldehyde; 5-Bromo-benzo[b]thiophene-2-carbaldehyde

Database IDs

• CAS Number: 7312-18-7
• MDL Number: MFCD11227154
• PubChem SID: 162058620
• PubChem CID: 618035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.462965
• LogD (pH = 7.4): 3.462965
• Log P: 3.462965
• Molar Refractivity: 53.389 cm^3
• Polarizability: 21.161339 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B680255

5-Bromobenzo[b]thiophene-2-carbaldehyde is used in the synthesis of biscationic, trypanocidal 1-benzofuran compounds.

REFERENCES

• Aurozo, A., et al.: Eur. J. Med. Chem., 10, 182 (1975)
• Dann, O., et al.: Liebigs Annalen der Chemie, (1975), 1836 (1975)